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Package: aces3 (3.0.8-4)

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Advanced Concepts in Electronic Structure III

ACESIII is an electronic structure calculation program with a focus on correlated methods. It is the parallel successor to ACESII, employing the Super Instruction Assembly Language (SIAL) as parallelization framework. Features include:

Energies, analytic gradients and analytic hessians for the following methods:

 * Restricted/unrestricted spin or restricted open-shell Hartree-Fock (HF)
 * Second-order Moeller-Plesset pertubation theory (MP2)

Energies and analytic gradients for the following methods:

 * Coupled cluster singles and doubles (CCSD)

Additionally, it can compute energies for the following methods:

 * Coupled cluster singles and doubles with pertubative triples (CCSD(T))
 * Quadratic configuration-interaction singles and doubles (QCISD)

Excited states can be calculated by the following methods:

 * Qadratic configuration interaction singles and doubles
 * Coupled cluster equation-of-motion (EOM-CC)

It also includes an internal coordinate geometry optimizer. If analytic gradients are not available, numerical gradients via finite differences are used.

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Download aces3

Download for all available architectures
Architecture Package Size Installed Size Files
amd64 43,151.6 kB91,886.0 kB [list of files]
armel 42,552.9 kB191,042.0 kB [list of files]
armhf 44,185.9 kB183,990.0 kB [list of files]
i386 38,849.8 kB104,566.0 kB [list of files]